N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

C23H25N5O4S2 — CID 3245568

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-8-17(9-7-14)28(34(30,31)22-15(2)26-27(4)16(22)3)13-21(29)25-23-24-19-11-10-18(32-5)12-20(19)33-23/h6-12H,13H2,1-5H3,(H,24,25,29)
InChIKeyJISYKQOIPBDUIP-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.80
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (PubChem CID 3245568) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
PubChem CID3245568
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-8-17(9-7-14)28(34(30,31)22-15(2)26-27(4)16(22)3)13-21(29)25-23-24-19-11-10-18(32-5)12-20(19)33-23/h6-12H,13H2,1-5H3,(H,24,25,29)
InChIKeyJISYKQOIPBDUIP-UHFFFAOYSA-N
XLogP3.80
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (CID 3245568) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The InChIKey is JISYKQOIPBDUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14-6-8-17(9-7-14)28(34(30,31)22-15(2)26-27(4)16(22)3)13-21(29)25-23-24-19-11-10-18(32-5)12-20(19)33-23/h6-12H,13H2,1-5H3,(H,24,25,29).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide has a molecular weight of 499.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is sourced from PubChem (CID 3245568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).